4-fluoro-1,5-dimethylisoquinoline

C11H10FN — CID 167603940

IUPAC4-fluoro-1,5-dimethylisoquinoline
SMILESCc1ncc(F)c2c(C)cccc12
InChIInChI=1S/C11H10FN/c1-7-4-3-5-9-8(2)13-6-10(12)11(7)9/h3-6H,1-2H3
InChIKeyKCWAKIDJUGMRFN-UHFFFAOYSA-N
MW175.21 g/mol
LogP2.99
Rot. Bonds

About 4-fluoro-1,5-dimethylisoquinoline

4-fluoro-1,5-dimethylisoquinoline (PubChem CID 167603940) has the molecular formula C11H10FN and a molecular weight of 175.21 g/mol. Its IUPAC name is 4-fluoro-1,5-dimethylisoquinoline.

Molecular Properties

Compound Name4-fluoro-1,5-dimethylisoquinoline
PubChem CID167603940
Molecular FormulaC11H10FN
Molecular Weight175.21 g/mol
Exact Mass175.08
IUPAC Name4-fluoro-1,5-dimethylisoquinoline
SMILESCc1ncc(F)c2c(C)cccc12
InChIInChI=1S/C11H10FN/c1-7-4-3-5-9-8(2)13-6-10(12)11(7)9/h3-6H,1-2H3
InChIKeyKCWAKIDJUGMRFN-UHFFFAOYSA-N
XLogP2.99
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.21
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1,5-dimethylisoquinoline?
The IUPAC name of 4-fluoro-1,5-dimethylisoquinoline (CID 167603940) is 4-fluoro-1,5-dimethylisoquinoline.
What is the SMILES notation for 4-fluoro-1,5-dimethylisoquinoline?
The canonical SMILES for 4-fluoro-1,5-dimethylisoquinoline is Cc1ncc(F)c2c(C)cccc12.
What is the InChIKey of 4-fluoro-1,5-dimethylisoquinoline?
The InChIKey is KCWAKIDJUGMRFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN/c1-7-4-3-5-9-8(2)13-6-10(12)11(7)9/h3-6H,1-2H3.
What are the key properties of 4-fluoro-1,5-dimethylisoquinoline?
4-fluoro-1,5-dimethylisoquinoline has a molecular weight of 175.21 g/mol, XLogP of 2.99, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1,5-dimethylisoquinoline is sourced from PubChem (CID 167603940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).